5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-4-(5-methoxy-3-pyridinyl)-2-methylsulfanylthiophene-3-carbonitrile

C31H35N7O2S2 — CID 23544517

About 5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-4-(5-methoxy-3-pyridinyl)-2-methylsulfanylthiophene-3-carbonitrile

5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-4-(5-methoxy-3-pyridinyl)-2-methylsulfanylthiophene-3-carbonitrile (PubChem CID 23544517) has the molecular formula C31H35N7O2S2 and a molecular weight of 601.80 g/mol. Its IUPAC name is 5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-4-(5-methoxy-3-pyridinyl)-2-methylsulfanylthiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-4-(5-methoxy-3-pyridinyl)-2-methylsulfanylthiophene-3-carbonitrile
• PubChem CID: 23544517
• Molecular Formula: C31H35N7O2S2
• Molecular Weight: 601.80 g/mol
• Exact Mass: 601.23
• IUPAC Name: 5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-4-(5-methoxy-3-pyridinyl)-2-methylsulfanylthiophene-3-carbonitrile
• SMILES: CCN1CCN(CCCOc2cccc(Nc3nccc(-c4sc(SC)c(C#N)c4-c4cncc(OC)c4)n3)c2)CC1
• InChI: InChI=1S/C31H35N7O2S2/c1-4-37-12-14-38(15-13-37)11-6-16-40-24-8-5-7-23(18-24)35-31-34-10-9-27(36-31)29-28(26(19-32)30(41-3)42-29)22-17-25(39-2)21-33-20-22/h5,7-10,17-18,20-21H,4,6,11-16H2,1-3H3,(H,34,35,36)
• InChIKey: JJPMJEOTMJTFFJ-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 99.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	601.80
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-4-(5-methoxy-3-pyridinyl)-2-methylsulfanylthiophene-3-carbonitrile?

The IUPAC name of 5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-4-(5-methoxy-3-pyridinyl)-2-methylsulfanylthiophene-3-carbonitrile (CID 23544517) is 5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-4-(5-methoxy-3-pyridinyl)-2-methylsulfanylthiophene-3-carbonitrile.

What is the SMILES notation for 5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-4-(5-methoxy-3-pyridinyl)-2-methylsulfanylthiophene-3-carbonitrile?

The canonical SMILES for 5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-4-(5-methoxy-3-pyridinyl)-2-methylsulfanylthiophene-3-carbonitrile is CCN1CCN(CCCOc2cccc(Nc3nccc(-c4sc(SC)c(C#N)c4-c4cncc(OC)c4)n3)c2)CC1.

What is the InChIKey of 5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-4-(5-methoxy-3-pyridinyl)-2-methylsulfanylthiophene-3-carbonitrile?

The InChIKey is JJPMJEOTMJTFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O2S2/c1-4-37-12-14-38(15-13-37)11-6-16-40-24-8-5-7-23(18-24)35-31-34-10-9-27(36-31)29-28(26(19-32)30(41-3)42-29)22-17-25(39-2)21-33-20-22/h5,7-10,17-18,20-21H,4,6,11-16H2,1-3H3,(H,34,35,36).

What are the key properties of 5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-4-(5-methoxy-3-pyridinyl)-2-methylsulfanylthiophene-3-carbonitrile?

5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-4-(5-methoxy-3-pyridinyl)-2-methylsulfanylthiophene-3-carbonitrile has a molecular weight of 601.80 g/mol, XLogP of 6.02, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-4-(5-methoxy-3-pyridinyl)-2-methylsulfanylthiophene-3-carbonitrile is sourced from PubChem (CID 23544517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).